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MMsINC code: MMs00826952

Type: Ionized
Formula: C₂₂H₁₆ClN₄O₂-

SMILES:

Clc1ccc(cc1)Cn1c2c(nc1\C=N\Nc1ccc(cc1)C(=O)[O-])cccc2

InChI:

InChI=1/C22H17ClN4O2/c23-17-9-5-15(6-10-17)14-27-20-4-2-1-3-19(20)25-21(27)13-24-26-18-11-7-16(8-12-18)22(28)29/h1-13,26H,14H2,(H,28,29)/p-1/b24-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6706 kcal/mol

Physical Properties
Molecular Weight: 403.849 g/mol	logS: -5.88448	SlogP: 3.8139	Reactive groups: 0

Topological Properties
Globularity: 0.0560306	Sterimol/B1: 2.44668	Sterimol/B2: 3.99819	Sterimol/B3: 4.17
Sterimol/B4: 11.5073	Sterimol/L: 17.9418

Surface and Volume Properties
Accessible surface: 677.246	Positive charged surface: 322.465	Negative charged surface: 354.781	Volume: 370.5
Hydrophobic surface: 520.037	Hydrophilic surface: 157.209

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00826951
CHEMBRIDGE-ZINC05015454